USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 442 ASN : amide:sc= 0.293 K(o=0.61,f=-1.6) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -132:sc= 0.317 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -173:sc= -2.45! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.626 K(o=-1.3,f=-8.4!) USER MOD Set 2.3: B 433 CYS SG : rot 143:sc= -0.904! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.454 K(o=-1.3,f=-3.3) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.61 K(o=-1.3,f=-5.4!) USER MOD Set 2.6: B 444 CYS SG : rot 139:sc= 2.2! USER MOD Set 2.7: B 447 CYS SG : rot -32:sc= -0.533! USER MOD Single : B 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 432 THR OG1 : rot 180:sc= 0 USER MOD Single : B 436 MET CE :methyl -173:sc= -1.13 (180deg=-1.23) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0859 K(o=-0.086,f=-2!) USER MOD Single : B 446 GLN : amide:sc= -0.0247 K(o=-0.025,f=-1.5) USER MOD Single : B 448 LYS NZ :NH3+ -168:sc=-0.00617 (180deg=-0.193) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.142 14.753 -2.552 1.00 0.00 N ATOM 156 CA TRP B 426 -18.468 15.234 -2.896 1.00 0.00 C ATOM 157 C TRP B 426 -18.476 15.828 -4.302 1.00 0.00 C ATOM 158 O TRP B 426 -17.537 16.513 -4.701 1.00 0.00 O ATOM 159 CB TRP B 426 -18.908 16.261 -1.853 1.00 0.00 C ATOM 160 CG TRP B 426 -18.067 17.498 -1.771 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.944 17.636 -1.033 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.226 18.766 -2.480 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.417 18.897 -1.212 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.167 19.639 -2.096 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.183 19.289 -3.371 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.059 20.948 -2.574 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.081 20.600 -3.863 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.027 21.432 -3.464 1.00 0.00 C ATOM 0 HA TRP B 426 -19.174 14.403 -2.894 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.935 16.555 -2.069 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.913 15.780 -0.875 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.522 16.872 -0.397 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.576 19.238 -0.747 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.011 18.670 -3.682 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.240 21.578 -2.261 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.822 20.971 -4.556 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.961 22.442 -3.841 1.00 0.00 H new ATOM 179 N LYS B 427 -19.545 15.561 -5.055 1.00 0.00 N ATOM 180 CA LYS B 427 -19.674 16.043 -6.421 1.00 0.00 C ATOM 181 C LYS B 427 -20.344 17.413 -6.432 1.00 0.00 C ATOM 182 O LYS B 427 -21.205 17.688 -5.600 1.00 0.00 O ATOM 183 CB LYS B 427 -20.474 15.028 -7.235 1.00 0.00 C ATOM 184 CG LYS B 427 -20.463 15.389 -8.724 1.00 0.00 C ATOM 185 CD LYS B 427 -21.567 14.637 -9.465 1.00 0.00 C ATOM 186 CE LYS B 427 -22.926 15.246 -9.106 1.00 0.00 C ATOM 187 NZ LYS B 427 -24.024 14.565 -9.816 1.00 0.00 N ATOM 0 H LYS B 427 -20.339 15.007 -4.732 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.688 16.153 -6.871 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.054 14.032 -7.095 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.501 14.994 -6.873 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.602 16.463 -8.845 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.493 15.143 -9.157 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.403 14.695 -10.541 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.547 13.581 -9.196 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.086 15.174 -8.030 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.930 16.306 -9.358 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.931 15.000 -9.552 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.883 14.655 -10.842 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -24.034 13.558 -9.555 1.00 0.00 H new ATOM 201 N CYS B 428 -19.947 18.267 -7.375 1.00 0.00 N ATOM 202 CA CYS B 428 -20.501 19.597 -7.513 1.00 0.00 C ATOM 203 C CYS B 428 -22.010 19.519 -7.779 1.00 0.00 C ATOM 204 O CYS B 428 -22.443 18.757 -8.648 1.00 0.00 O ATOM 205 CB CYS B 428 -19.773 20.312 -8.652 1.00 0.00 C ATOM 206 SG CYS B 428 -20.303 22.036 -8.704 1.00 0.00 S ATOM 0 H CYS B 428 -19.228 18.046 -8.064 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.361 20.160 -6.590 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.695 20.255 -8.503 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.990 19.823 -9.602 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.806 22.611 -9.758 1.00 0.00 H new ATOM 211 N PRO B 429 -22.820 20.296 -7.042 1.00 0.00 N ATOM 212 CA PRO B 429 -24.264 20.308 -7.179 1.00 0.00 C ATOM 213 C PRO B 429 -24.704 21.004 -8.466 1.00 0.00 C ATOM 214 O PRO B 429 -25.864 20.891 -8.862 1.00 0.00 O ATOM 215 CB PRO B 429 -24.777 21.062 -5.951 1.00 0.00 C ATOM 216 CG PRO B 429 -23.621 21.997 -5.593 1.00 0.00 C ATOM 217 CD PRO B 429 -22.383 21.206 -6.003 1.00 0.00 C ATOM 0 HA PRO B 429 -24.665 19.296 -7.238 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.688 21.618 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.011 20.382 -5.132 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.689 22.943 -6.130 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.611 22.234 -4.529 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.599 21.869 -6.369 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.969 20.661 -5.155 1.00 0.00 H new ATOM 225 N ASN B 430 -23.788 21.722 -9.126 1.00 0.00 N ATOM 226 CA ASN B 430 -24.091 22.409 -10.371 1.00 0.00 C ATOM 227 C ASN B 430 -24.247 21.356 -11.475 1.00 0.00 C ATOM 228 O ASN B 430 -23.337 20.553 -11.676 1.00 0.00 O ATOM 229 CB ASN B 430 -22.933 23.357 -10.702 1.00 0.00 C ATOM 230 CG ASN B 430 -23.387 24.673 -11.320 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.552 24.849 -11.663 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.452 25.605 -11.466 1.00 0.00 N ATOM 0 H ASN B 430 -22.825 21.838 -8.809 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.012 22.986 -10.286 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.373 23.566 -9.791 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.250 22.858 -11.389 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.691 26.508 -11.877 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.495 25.418 -11.168 1.00 0.00 H new ATOM 239 N PRO B 431 -25.380 21.343 -12.194 1.00 0.00 N ATOM 240 CA PRO B 431 -25.610 20.404 -13.278 1.00 0.00 C ATOM 241 C PRO B 431 -24.670 20.690 -14.450 1.00 0.00 C ATOM 242 O PRO B 431 -24.464 19.831 -15.305 1.00 0.00 O ATOM 243 CB PRO B 431 -27.074 20.602 -13.680 1.00 0.00 C ATOM 244 CG PRO B 431 -27.398 22.027 -13.233 1.00 0.00 C ATOM 245 CD PRO B 431 -26.509 22.229 -12.008 1.00 0.00 C ATOM 0 HA PRO B 431 -25.414 19.375 -12.976 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.211 20.481 -14.755 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.723 19.875 -13.192 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.175 22.753 -14.015 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.454 22.140 -12.986 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.184 23.266 -11.927 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.047 21.991 -11.090 1.00 0.00 H new ATOM 253 N THR B 432 -24.098 21.898 -14.483 1.00 0.00 N ATOM 254 CA THR B 432 -23.123 22.288 -15.496 1.00 0.00 C ATOM 255 C THR B 432 -21.683 21.985 -15.088 1.00 0.00 C ATOM 256 O THR B 432 -20.750 22.275 -15.843 1.00 0.00 O ATOM 257 CB THR B 432 -23.303 23.756 -15.894 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.605 24.585 -14.987 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.782 24.153 -15.898 1.00 0.00 C ATOM 0 H THR B 432 -24.301 22.632 -13.804 1.00 0.00 H new ATOM 0 HA THR B 432 -23.320 21.672 -16.373 1.00 0.00 H new ATOM 0 HB THR B 432 -22.906 23.882 -16.901 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.721 25.523 -15.246 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.877 25.200 -16.184 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.324 23.531 -16.611 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.200 24.010 -14.901 1.00 0.00 H new ATOM 267 N CYS B 433 -21.499 21.404 -13.899 1.00 0.00 N ATOM 268 CA CYS B 433 -20.186 21.114 -13.344 1.00 0.00 C ATOM 269 C CYS B 433 -20.015 19.611 -13.134 1.00 0.00 C ATOM 270 O CYS B 433 -19.228 18.971 -13.832 1.00 0.00 O ATOM 271 CB CYS B 433 -20.040 21.869 -12.026 1.00 0.00 C ATOM 272 SG CYS B 433 -18.373 21.634 -11.374 1.00 0.00 S ATOM 0 H CYS B 433 -22.269 21.121 -13.293 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.409 21.438 -14.037 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.235 22.930 -12.180 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.776 21.511 -11.307 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.970 22.732 -10.807 1.00 0.00 H new ATOM 277 N GLU B 434 -20.760 19.057 -12.168 1.00 0.00 N ATOM 278 CA GLU B 434 -20.709 17.642 -11.812 1.00 0.00 C ATOM 279 C GLU B 434 -19.283 17.149 -11.540 1.00 0.00 C ATOM 280 O GLU B 434 -19.020 15.950 -11.615 1.00 0.00 O ATOM 281 CB GLU B 434 -21.418 16.806 -12.883 1.00 0.00 C ATOM 282 CG GLU B 434 -22.902 17.173 -12.939 1.00 0.00 C ATOM 283 CD GLU B 434 -23.677 16.275 -13.902 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.925 16.397 -13.914 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.029 15.474 -14.613 1.00 0.00 O ATOM 0 H GLU B 434 -21.423 19.591 -11.607 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.242 17.516 -10.869 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.956 16.978 -13.855 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.306 15.745 -12.660 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.333 17.092 -11.941 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.007 18.213 -13.249 1.00 0.00 H new ATOM 292 N ASN B 435 -18.354 18.062 -11.228 1.00 0.00 N ATOM 293 CA ASN B 435 -16.977 17.701 -10.930 1.00 0.00 C ATOM 294 C ASN B 435 -16.900 17.010 -9.569 1.00 0.00 C ATOM 295 O ASN B 435 -17.589 17.405 -8.630 1.00 0.00 O ATOM 296 CB ASN B 435 -16.108 18.957 -10.937 1.00 0.00 C ATOM 297 CG ASN B 435 -14.637 18.616 -10.732 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.063 17.836 -11.487 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.018 19.202 -9.713 1.00 0.00 N ATOM 0 H ASN B 435 -18.542 19.063 -11.177 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.611 17.011 -11.690 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.233 19.482 -11.884 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.439 19.635 -10.150 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.032 19.009 -9.536 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.529 19.845 -9.107 1.00 0.00 H new ATOM 306 N MET B 436 -16.062 15.977 -9.459 1.00 0.00 N ATOM 307 CA MET B 436 -15.855 15.282 -8.197 1.00 0.00 C ATOM 308 C MET B 436 -14.840 16.048 -7.354 1.00 0.00 C ATOM 309 O MET B 436 -13.634 15.930 -7.574 1.00 0.00 O ATOM 310 CB MET B 436 -15.377 13.858 -8.481 1.00 0.00 C ATOM 311 CG MET B 436 -15.112 13.089 -7.181 1.00 0.00 C ATOM 312 SD MET B 436 -16.415 11.926 -6.708 1.00 0.00 S ATOM 313 CE MET B 436 -17.586 13.085 -5.977 1.00 0.00 C ATOM 0 H MET B 436 -15.515 15.606 -10.236 1.00 0.00 H new ATOM 0 HA MET B 436 -16.789 15.228 -7.638 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.127 13.331 -9.071 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.466 13.890 -9.079 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.175 12.541 -7.284 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.974 13.807 -6.372 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.404 12.533 -5.515 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.080 13.685 -5.220 1.00 0.00 H new ATOM 0 HE3 MET B 436 -17.983 13.739 -6.753 1.00 0.00 H new ATOM 323 N ASN B 437 -15.323 16.834 -6.391 1.00 0.00 N ATOM 324 CA ASN B 437 -14.464 17.648 -5.547 1.00 0.00 C ATOM 325 C ASN B 437 -13.943 16.831 -4.364 1.00 0.00 C ATOM 326 O ASN B 437 -14.623 15.933 -3.867 1.00 0.00 O ATOM 327 CB ASN B 437 -15.238 18.878 -5.071 1.00 0.00 C ATOM 328 CG ASN B 437 -15.743 19.708 -6.245 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.977 20.067 -7.137 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.034 20.020 -6.247 1.00 0.00 N ATOM 0 H ASN B 437 -16.317 16.920 -6.179 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.600 17.979 -6.123 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.082 18.563 -4.457 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.596 19.492 -4.440 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.423 20.577 -7.008 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.637 19.702 -5.488 1.00 0.00 H new ATOM 337 N PHE B 438 -12.728 17.149 -3.914 1.00 0.00 N ATOM 338 CA PHE B 438 -12.103 16.464 -2.794 1.00 0.00 C ATOM 339 C PHE B 438 -12.783 16.748 -1.456 1.00 0.00 C ATOM 340 O PHE B 438 -13.442 17.773 -1.292 1.00 0.00 O ATOM 341 CB PHE B 438 -10.597 16.750 -2.756 1.00 0.00 C ATOM 342 CG PHE B 438 -9.771 16.097 -3.853 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.501 16.612 -4.153 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.248 14.983 -4.567 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.701 16.009 -5.132 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.451 14.386 -5.553 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.174 14.891 -5.832 1.00 0.00 C ATOM 0 H PHE B 438 -12.154 17.889 -4.319 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.239 15.395 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.450 17.829 -2.810 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.209 16.423 -1.791 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.137 17.481 -3.625 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -11.230 14.587 -4.355 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.720 16.406 -5.347 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.823 13.533 -6.101 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.557 14.421 -6.583 1.00 0.00 H new ATOM 357 N SER B 439 -12.621 15.831 -0.499 1.00 0.00 N ATOM 358 CA SER B 439 -13.326 15.881 0.774 1.00 0.00 C ATOM 359 C SER B 439 -12.991 17.132 1.581 1.00 0.00 C ATOM 360 O SER B 439 -13.807 17.580 2.383 1.00 0.00 O ATOM 361 CB SER B 439 -12.958 14.643 1.593 1.00 0.00 C ATOM 362 OG SER B 439 -11.574 14.647 1.880 1.00 0.00 O ATOM 0 H SER B 439 -11.994 15.032 -0.590 1.00 0.00 H new ATOM 0 HA SER B 439 -14.394 15.908 0.559 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.530 14.627 2.521 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.221 13.740 1.041 1.00 0.00 H new ATOM 0 HG SER B 439 -11.347 13.852 2.406 1.00 0.00 H new ATOM 368 N TRP B 440 -11.799 17.696 1.372 1.00 0.00 N ATOM 369 CA TRP B 440 -11.355 18.844 2.149 1.00 0.00 C ATOM 370 C TRP B 440 -11.813 20.175 1.556 1.00 0.00 C ATOM 371 O TRP B 440 -11.663 21.213 2.194 1.00 0.00 O ATOM 372 CB TRP B 440 -9.839 18.793 2.313 1.00 0.00 C ATOM 373 CG TRP B 440 -9.064 18.581 1.052 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.645 17.390 0.576 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.655 19.569 0.055 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.975 17.571 -0.613 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.935 18.903 -0.977 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.806 20.963 -0.070 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.373 19.586 -2.058 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.252 21.657 -1.157 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.526 20.974 -2.145 1.00 0.00 C ATOM 0 H TRP B 440 -11.130 17.374 0.673 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.824 18.785 3.131 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.508 19.726 2.770 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.593 17.992 3.010 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.811 16.437 1.056 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.560 16.815 -1.158 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.357 21.507 0.683 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.826 19.048 -2.819 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.386 22.726 -1.234 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.087 21.517 -2.969 1.00 0.00 H new ATOM 392 N ARG B 441 -12.368 20.158 0.339 1.00 0.00 N ATOM 393 CA ARG B 441 -12.902 21.368 -0.280 1.00 0.00 C ATOM 394 C ARG B 441 -14.286 21.684 0.278 1.00 0.00 C ATOM 395 O ARG B 441 -15.045 20.775 0.611 1.00 0.00 O ATOM 396 CB ARG B 441 -12.972 21.204 -1.800 1.00 0.00 C ATOM 397 CG ARG B 441 -11.576 21.173 -2.413 1.00 0.00 C ATOM 398 CD ARG B 441 -11.693 21.165 -3.940 1.00 0.00 C ATOM 399 NE ARG B 441 -10.371 21.132 -4.574 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.570 22.192 -4.704 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.940 23.386 -4.248 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.388 22.054 -5.292 1.00 0.00 N ATOM 0 H ARG B 441 -12.457 19.318 -0.233 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.234 22.197 -0.048 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.501 20.283 -2.046 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.544 22.025 -2.232 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.003 22.041 -2.085 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.037 20.289 -2.074 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.273 20.299 -4.258 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.235 22.051 -4.270 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.041 20.239 -4.940 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.846 23.500 -3.792 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.318 24.188 -4.354 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.096 21.141 -5.642 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.772 22.860 -5.394 1.00 0.00 H new ATOM 416 N ASN B 442 -14.610 22.976 0.375 1.00 0.00 N ATOM 417 CA ASN B 442 -15.940 23.429 0.767 1.00 0.00 C ATOM 418 C ASN B 442 -16.647 24.105 -0.405 1.00 0.00 C ATOM 419 O ASN B 442 -17.817 24.473 -0.305 1.00 0.00 O ATOM 420 CB ASN B 442 -15.833 24.365 1.973 1.00 0.00 C ATOM 421 CG ASN B 442 -15.299 23.640 3.202 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.507 22.443 3.372 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.603 24.368 4.067 1.00 0.00 N ATOM 0 H ASN B 442 -13.955 23.734 0.183 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.541 22.567 1.055 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.176 25.200 1.729 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.814 24.785 2.196 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.221 23.934 4.907 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.451 25.361 3.891 1.00 0.00 H new ATOM 430 N GLU B 443 -15.930 24.267 -1.523 1.00 0.00 N ATOM 431 CA GLU B 443 -16.465 24.867 -2.735 1.00 0.00 C ATOM 432 C GLU B 443 -15.949 24.107 -3.952 1.00 0.00 C ATOM 433 O GLU B 443 -14.926 23.424 -3.879 1.00 0.00 O ATOM 434 CB GLU B 443 -16.073 26.342 -2.823 1.00 0.00 C ATOM 435 CG GLU B 443 -16.602 27.135 -1.624 1.00 0.00 C ATOM 436 CD GLU B 443 -16.304 28.627 -1.755 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.608 29.008 -2.725 1.00 0.00 O ATOM 438 OE2 GLU B 443 -16.772 29.381 -0.876 1.00 0.00 O ATOM 0 H GLU B 443 -14.955 23.981 -1.605 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.553 24.806 -2.710 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.987 26.429 -2.868 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.466 26.770 -3.745 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.678 26.986 -1.536 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.151 26.753 -0.708 1.00 0.00 H new ATOM 445 N CYS B 444 -16.662 24.225 -5.075 1.00 0.00 N ATOM 446 CA CYS B 444 -16.337 23.505 -6.291 1.00 0.00 C ATOM 447 C CYS B 444 -14.984 23.955 -6.839 1.00 0.00 C ATOM 448 O CYS B 444 -14.581 25.105 -6.663 1.00 0.00 O ATOM 449 CB CYS B 444 -17.453 23.713 -7.314 1.00 0.00 C ATOM 450 SG CYS B 444 -17.080 22.755 -8.800 1.00 0.00 S ATOM 0 H CYS B 444 -17.482 24.826 -5.158 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.258 22.440 -6.073 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.410 23.400 -6.895 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.544 24.771 -7.562 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.169 22.201 -9.244 1.00 0.00 H new ATOM 455 N ASN B 445 -14.287 23.034 -7.507 1.00 0.00 N ATOM 456 CA ASN B 445 -12.959 23.286 -8.033 1.00 0.00 C ATOM 457 C ASN B 445 -13.048 23.777 -9.476 1.00 0.00 C ATOM 458 O ASN B 445 -12.026 23.911 -10.148 1.00 0.00 O ATOM 459 CB ASN B 445 -12.161 21.984 -7.942 1.00 0.00 C ATOM 460 CG ASN B 445 -10.664 22.235 -7.904 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.210 23.357 -7.696 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.886 21.178 -8.108 1.00 0.00 N ATOM 0 H ASN B 445 -14.634 22.094 -7.695 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.459 24.063 -7.455 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.460 21.438 -7.047 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.401 21.351 -8.797 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.871 21.282 -8.095 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.303 20.263 -8.277 1.00 0.00 H new ATOM 469 N GLN B 446 -14.267 24.043 -9.963 1.00 0.00 N ATOM 470 CA GLN B 446 -14.483 24.394 -11.361 1.00 0.00 C ATOM 471 C GLN B 446 -15.482 25.538 -11.502 1.00 0.00 C ATOM 472 O GLN B 446 -15.354 26.356 -12.412 1.00 0.00 O ATOM 473 CB GLN B 446 -15.014 23.161 -12.098 1.00 0.00 C ATOM 474 CG GLN B 446 -14.060 21.967 -11.993 1.00 0.00 C ATOM 475 CD GLN B 446 -12.784 22.166 -12.806 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.641 23.143 -13.537 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.844 21.235 -12.680 1.00 0.00 N ATOM 0 H GLN B 446 -15.118 24.020 -9.402 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.536 24.722 -11.789 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.985 22.885 -11.687 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.171 23.407 -13.148 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.799 21.805 -10.947 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.570 21.067 -12.337 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.996 20.437 -12.064 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.970 21.319 -13.199 1.00 0.00 H new ATOM 486 N CYS B 447 -16.473 25.599 -10.607 1.00 0.00 N ATOM 487 CA CYS B 447 -17.512 26.624 -10.648 1.00 0.00 C ATOM 488 C CYS B 447 -17.717 27.283 -9.282 1.00 0.00 C ATOM 489 O CYS B 447 -18.614 28.116 -9.130 1.00 0.00 O ATOM 490 CB CYS B 447 -18.807 26.010 -11.181 1.00 0.00 C ATOM 491 SG CYS B 447 -19.295 24.625 -10.128 1.00 0.00 S ATOM 0 H CYS B 447 -16.574 24.939 -9.836 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.194 27.418 -11.323 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.597 26.761 -11.201 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.665 25.669 -12.206 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.233 24.048 -9.650 1.00 0.00 H new ATOM 496 N LYS B 448 -16.892 26.919 -8.293 1.00 0.00 N ATOM 497 CA LYS B 448 -16.904 27.515 -6.961 1.00 0.00 C ATOM 498 C LYS B 448 -18.262 27.406 -6.259 1.00 0.00 C ATOM 499 O LYS B 448 -18.517 28.132 -5.298 1.00 0.00 O ATOM 500 CB LYS B 448 -16.402 28.964 -7.019 1.00 0.00 C ATOM 501 CG LYS B 448 -14.978 29.016 -7.573 1.00 0.00 C ATOM 502 CD LYS B 448 -14.488 30.463 -7.589 1.00 0.00 C ATOM 503 CE LYS B 448 -13.082 30.552 -8.189 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.100 29.805 -7.380 1.00 0.00 N ATOM 0 H LYS B 448 -16.187 26.190 -8.402 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.216 26.935 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.065 29.560 -7.647 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.427 29.404 -6.022 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.316 28.404 -6.961 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -14.954 28.602 -8.581 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -15.176 31.079 -8.169 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.482 30.861 -6.574 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -13.093 30.157 -9.205 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -12.780 31.597 -8.256 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.138 30.048 -7.690 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -12.214 30.056 -6.377 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.255 28.784 -7.501 1.00 0.00 H new ATOM 518 N ALA B 449 -19.142 26.514 -6.728 1.00 0.00 N ATOM 519 CA ALA B 449 -20.413 26.275 -6.065 1.00 0.00 C ATOM 520 C ALA B 449 -20.157 25.656 -4.687 1.00 0.00 C ATOM 521 O ALA B 449 -19.250 24.838 -4.544 1.00 0.00 O ATOM 522 CB ALA B 449 -21.270 25.349 -6.930 1.00 0.00 C ATOM 0 H ALA B 449 -18.990 25.950 -7.564 1.00 0.00 H new ATOM 0 HA ALA B 449 -20.948 27.215 -5.929 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.224 25.168 -6.435 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.447 25.816 -7.899 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.751 24.402 -7.074 1.00 0.00 H new ATOM 528 N PRO B 450 -20.944 26.030 -3.668 1.00 0.00 N ATOM 529 CA PRO B 450 -20.752 25.564 -2.305 1.00 0.00 C ATOM 530 C PRO B 450 -21.108 24.088 -2.171 1.00 0.00 C ATOM 531 O PRO B 450 -21.999 23.595 -2.861 1.00 0.00 O ATOM 532 CB PRO B 450 -21.674 26.431 -1.449 1.00 0.00 C ATOM 533 CG PRO B 450 -22.775 26.870 -2.418 1.00 0.00 C ATOM 534 CD PRO B 450 -22.066 26.940 -3.768 1.00 0.00 C ATOM 0 HA PRO B 450 -19.711 25.650 -1.994 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.083 25.870 -0.608 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.144 27.288 -1.033 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.600 26.157 -2.436 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.194 27.836 -2.136 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.735 26.649 -4.578 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.730 27.955 -3.982 1.00 0.00 H new ATOM 542 N LYS B 451 -20.408 23.384 -1.273 1.00 0.00 N ATOM 543 CA LYS B 451 -20.711 21.992 -0.967 1.00 0.00 C ATOM 544 C LYS B 451 -22.075 21.879 -0.274 1.00 0.00 C ATOM 545 O LYS B 451 -22.942 21.165 -0.779 1.00 0.00 O ATOM 546 CB LYS B 451 -19.579 21.387 -0.127 1.00 0.00 C ATOM 547 CG LYS B 451 -19.895 19.967 0.353 1.00 0.00 C ATOM 548 CD LYS B 451 -19.224 19.691 1.704 1.00 0.00 C ATOM 549 CE LYS B 451 -17.743 20.061 1.645 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.067 19.782 2.926 1.00 0.00 N ATOM 0 H LYS B 451 -19.623 23.765 -0.745 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.778 21.420 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.662 21.372 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.392 22.025 0.737 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.974 19.840 0.444 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.550 19.243 -0.385 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.718 20.265 2.488 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.333 18.638 1.964 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.258 19.500 0.846 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.640 21.118 1.400 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.502 20.608 3.207 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.779 19.584 3.658 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.443 18.957 2.817 1.00 0.00 H new ATOM 564 N PRO B 452 -22.288 22.564 0.866 1.00 0.00 N ATOM 565 CA PRO B 452 -23.586 22.630 1.513 1.00 0.00 C ATOM 566 C PRO B 452 -24.572 23.426 0.657 1.00 0.00 C ATOM 567 O PRO B 452 -24.177 24.125 -0.276 1.00 0.00 O ATOM 568 CB PRO B 452 -23.345 23.325 2.854 1.00 0.00 C ATOM 569 CG PRO B 452 -22.090 24.161 2.615 1.00 0.00 C ATOM 570 CD PRO B 452 -21.302 23.321 1.614 1.00 0.00 C ATOM 0 HA PRO B 452 -24.020 21.639 1.650 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.192 23.949 3.138 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.197 22.603 3.657 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.331 25.145 2.214 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.530 24.321 3.537 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.712 23.954 0.952 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.605 22.657 2.125 1.00 0.00 H new